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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:29 UTC

Update Date

2023-02-21 17:21:02 UTC

HMDB ID

HMDB0031628

Secondary Accession Numbers

HMDB31628

Metabolite Identification

Common Name

2-Phenyl-1-propanol

Description

2-Phenyl-1-propanol, also known as b-hydroxycumene or fema 2732, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenyl-1-propanol has been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make 2-phenyl-1-propanol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Phenyl-1-propanol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
b-Hydroxycumene	HMDB
b-Methylbenzeneethanol, 9ci	HMDB
b-Methylphenethyl alcohol	HMDB
FEMA 2732	HMDB
Hydratropic alcohol	HMDB
2-Phenylpropanol-1, (R)-isomer	HMDB
2-Phenylpropanol-1	HMDB
2-Phenylpropanol-1, (S)-isomer	HMDB

Chemical Formula

C₉H₁₂O

Average Molecular Weight

136.191

Monoisotopic Molecular Weight

136.088815006

IUPAC Name

2-phenylpropan-1-ol

Traditional Name

2-phenylpropanol-1

CAS Registry Number

1123-85-9

SMILES

CC(CO)C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H12O/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3

InChI Key

RNDNSYIPLPAXAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0031628)
Cytoplasm (HMDB: HMDB0031628)

Source

Endogenous

Endogenous (HMDB: HMDB0031628)

Exogenous

Exogenous (HMDB: HMDB0031628)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	113.00 to 114.00 °C. @ 14.00 mm Hg	The Good Scents Company Information System
Water Solubility	5677 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.858 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.31 g/L	ALOGPS
logP	2.06	ALOGPS
logP	1.86	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	15.39	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.1 m³·mol⁻¹	ChemAxon
Polarizability	15.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	128.797	31661259
DarkChem	[M-H]-	125.361	31661259
DeepCCS	[M+H]+	133.79	30932474
DeepCCS	[M-H]-	130.315	30932474
DeepCCS	[M-2H]-	167.708	30932474
DeepCCS	[M+Na]+	142.824	30932474
AllCCS	[M+H]+	127.6	32859911
AllCCS	[M+H-H2O]+	122.9	32859911
AllCCS	[M+NH4]+	132.0	32859911
AllCCS	[M+Na]+	133.3	32859911
AllCCS	[M-H]-	129.9	32859911
AllCCS	[M+Na-2H]-	131.6	32859911
AllCCS	[M+HCOO]-	133.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Phenyl-1-propanol	CC(CO)C1=CC=CC=C1	1909.7	Standard polar	33892256
2-Phenyl-1-propanol	CC(CO)C1=CC=CC=C1	1145.5	Standard non polar	33892256
2-Phenyl-1-propanol	CC(CO)C1=CC=CC=C1	1168.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Phenyl-1-propanol,1TMS,isomer #1	CC(CO[Si](C)(C)C)C1=CC=CC=C1	1258.5	Semi standard non polar	33892256
2-Phenyl-1-propanol,1TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	1481.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Phenyl-1-propanol EI-B (Non-derivatized)	splash10-0a4i-6900000000-96ed949de565de39d262	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Phenyl-1-propanol EI-B (Non-derivatized)	splash10-0a4i-7900000000-a5ffee397c5e0451b263	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Phenyl-1-propanol EI-B (Non-derivatized)	splash10-0a4i-6900000000-96ed949de565de39d262	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Phenyl-1-propanol EI-B (Non-derivatized)	splash10-0a4i-7900000000-a5ffee397c5e0451b263	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenyl-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5900000000-5c599bbc96ffd45c0951	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenyl-1-propanol GC-MS (1 TMS) - 70eV, Positive	splash10-05fu-9600000000-24a98baa9f33ac4d8f26	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenyl-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1-propanol 10V, Positive-QTOF	splash10-00kr-0900000000-24597f4ce2417c4399a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1-propanol 20V, Positive-QTOF	splash10-014i-2900000000-a4bd1ba8a4fd3480e80d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1-propanol 40V, Positive-QTOF	splash10-0uxr-6900000000-98a5152c1240e82119cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1-propanol 10V, Negative-QTOF	splash10-000i-0900000000-2cbb3401cf7d6738d3eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1-propanol 20V, Negative-QTOF	splash10-052r-1900000000-4d3b08e3596efd2e13d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1-propanol 40V, Negative-QTOF	splash10-0a6r-9500000000-18bba49116d5112df9db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1-propanol 10V, Negative-QTOF	splash10-014i-3900000000-617872569281050d092c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1-propanol 20V, Negative-QTOF	splash10-00or-8900000000-bf7488c5b4eaa965096e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1-propanol 40V, Negative-QTOF	splash10-004i-9000000000-7dec20368e0604f26b5b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1-propanol 10V, Positive-QTOF	splash10-0a4r-1900000000-d372d6a79fb24413a64f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1-propanol 20V, Positive-QTOF	splash10-0ar0-4900000000-144a053338c571a53dca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenyl-1-propanol 40V, Positive-QTOF	splash10-00ou-9200000000-7af08c5dbc05f6dda1de	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008270

KNApSAcK ID

Not Available

Chemspider ID

13657

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14295

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1032861

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-Phenyl-1-propanol (HMDB0031628)

MOL for HMDB0031628 (2-Phenyl-1-propanol)

3D MOL for HMDB0031628 (2-Phenyl-1-propanol)

3D SDF for HMDB0031628 (2-Phenyl-1-propanol)

3D-SDF for HMDB0031628 (2-Phenyl-1-propanol)

PDB for HMDB0031628 (2-Phenyl-1-propanol)

3D PDB for HMDB0031628 (2-Phenyl-1-propanol)

SMILES for HMDB0031628 (2-Phenyl-1-propanol)

INCHI for HMDB0031628 (2-Phenyl-1-propanol)

Structure for HMDB0031628 (2-Phenyl-1-propanol)

3D Structure for HMDB0031628 (2-Phenyl-1-propanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra